6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C27H28N6O3S — CID 166823210

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166823210) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166823210
• Molecular Formula: C27H28N6O3S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.19
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: C=C(c1cccc(S(C)(=O)=O)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
• InChI: InChI=1S/C27H28N6O3S/c1-16(17-7-5-8-19(14-17)37(2,35)36)22-21-24(32-31-22)29-26(30-25(21)34)33-12-10-27(11-13-33)15-18-6-3-4-9-20(18)23(27)28/h3-9,14,23H,1,10-13,15,28H2,2H3,(H2,29,30,31,32,34)/t23-/m1/s1
• InChIKey: JRZHOEMPKZMDHX-HSZRJFAPSA-N
• XLogP: 2.95
• TPSA: 137.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166823210) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C=C(c1cccc(S(C)(=O)=O)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.

What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is JRZHOEMPKZMDHX-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-16(17-7-5-8-19(14-17)37(2,35)36)22-21-24(32-31-22)29-26(30-25(21)34)33-12-10-27(11-13-33)15-18-6-3-4-9-20(18)23(27)28/h3-9,14,23H,1,10-13,15,28H2,2H3,(H2,29,30,31,32,34)/t23-/m1/s1.

What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 516.63 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfonylphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166823210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).